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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
22-May-2018 | /1-phenylphospholane_oxide_+_H3SiPh_in_toluene T5a_H2HOSiPh | Fianchini, Mauro | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RM062X | - | -1403.69459114; Eh | ||||
22-May-2018 | /1-phenylphospholane_oxide_+_H3SiPh_in_toluene T1a_H3SiPh | Fianchini, Mauro | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RM062X | - | -1328.38089453; Eh | ||||
22-May-2018 | /1-phenylphospholane_oxide_+_H3SiPh_in_toluene T10a_HHO2SiPh | Fianchini, Mauro | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RM062X | - | -1478.98102673; Eh | ||||
22-May-2018 | /1-phenylphospholane_oxide_+_H3SiPh_in_toluene T9a_HHO2SiPh | Fianchini, Mauro | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RM062X | - | -1478.99841387; Eh | ||||
22-May-2018 | /1-phenylphospholane_oxide_+_H3SiPh_in_toluene T8a_HHO2SiPh | Fianchini, Mauro | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RM062X | - | -1478.98458466; Eh | ||||
1-Dec-2017 | /Mechanisms/Side_Intermediates/TS_CC_Down_OH/Modified_631G Modified_631G | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | - | -2026.40415609; Eh | ||||
1-Dec-2017 | /Mechanisms/Side_Intermediates/TS_CC_FreeAlk TS_CC_FreeAlk | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | - | -2026.82625673; Eh | ||||
1-Dec-2017 | /Mechanisms/Alternative_Mechanisms/Open_Ligand/TS_CC_Tests/TS/TZDP TZDP | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | - | -2026.82696909; Eh | ||||
1-Dec-2017 | /Mechanisms/Alternative_Mechanisms/Open_Ligand/TS_Insertion TS_Insertion | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | - | -2026.87868187; Eh | ||||
1-Dec-2017 | /Mechanisms/Side_Intermediates/TS_CC_Down_OH TS_CC_Down_OH | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | - | -2026.85523115; Eh |
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Subject
- 247 Homogeneous catalysis
- 196 DFT
- 172 Reaction mechanisms
- 165 Density functional calculations
- 164 Carbon dioxide fixation
- 125 SN2
- 125 Transition states
- 123 Nickel
- 119 organocatalysis
- 95 Alcohols
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